Mrv0541 05061310032D
10 10 0 0 0 0 999 V2000
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
9 7 2 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017021
> <DATABASE_NAME>
foodb
> <SMILES>
CCCC1=C(C)N=C(C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3
> <INCHI_KEY>
PSGAPKDEFJWSNU-UHFFFAOYSA-N
> <FORMULA>
C8H13NO
> <MOLECULAR_WEIGHT>
139.1949
> <EXACT_MASS>
139.099714043
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
16.627414845576276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4-dimethyl-5-propyl-1,3-oxazole
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
1.3362244833333334
> <ALOGPS_LOGS>
-2.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.8520253386189827
> <JCHEM_POLAR_SURFACE_AREA>
26.03
> <JCHEM_REFRACTIVITY>
40.0743
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-5-propyl-1,3-oxazole
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB017021
> <GENERIC_NAME>
2,4-Dimethyl-5-propyloxazole
$$$$